Browse
Submit Data
Databases
API
Help

Dataset Information

0 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

4-Hydroxy-phenyl 4-fluoro-benzoate.

ABSTRACT: In the title compound, C(13)H(9)FO(3), the dihedral angle between the two benzene rings is 59.86?(4)°. In the crystal, inter-molecular O-H?H hydrogen bonds lead to molecular chains propagating in [010].

SUBMITTER: You HP

PROVIDER: S-EPMC2968377 | biostudies-literature | 2009 Jan

REPOSITORIES: biostudies-literature

ACCESS DATA

Json Xml

Publications

4-Hydroxy-phenyl 4-fluoro-benzoate.

You Hyon Pil HP Lee You-Soon YS Han Byung Hee BH Kang Sung Kwon SK Sung Chang Keun CK

Acta crystallographica. Section E, Structure reports online 20090108 Pt 2

In the title compound, C(13)H(9)FO(3), the dihedral angle between the two benzene rings is 59.86 (4)°. In the crystal, inter-molecular O-H⋯H hydrogen bonds lead to molecular chains propagating in [010]. ...[more]

PMID: 21581868

Similar Datasets

4-Cyano-3-fluoro-phenyl 4-(hexa-dec-yl-oxy)benzoate.

Project description:In the title compound, C30H40FNO3, the dihedral angle between the benzene rings is 57.76 (7)°. The alkyl chain adopts an all-trans conformation. In the crystal, mol-ecules are linked by pairs of C-H⋯O hydrogen bonds, forming inversion dimers.

| S-EPMC3998482 | biostudies-literature

Methyl 2-[4-(tri-fluoro-meth-yl)phenyl-sulfan-yl]benzoate.

Project description:In the title compound, C15H13F3O2S, the dihedral angle between the benzene rings is 79.5 (1)°. The ester group is twisted by 7.6 (1)° from the mean plane of the adjacent benzene ring. Disorder was modeled over two sites for one F atom of the tri-fluoro-methyl group with an occupancy ratio of 0.54 (6):0.46 (6). In the crystal, mol-ecules are linked via weak C-H⋯O hydrogen bonds, forming two-dimensional networks lying parallel to (101). The networks are linked via C-H⋯π inter-actions, leading to the formation of a three-dimensional supra-molecular structure.

| S-EPMC3884328 | biostudies-literature

4-(Dimethyl-amino)pyridinium 2-(4-hydroxy-phenyl-diazen-yl)benzoate.

Project description:In the title molecular salt, C(7)H(11)N(2) (+)·C(13)H(9)N(2)O(3) (-), the dihedral angle between the benzene rings in the anion is 35.14 (8)°. In the crystal, centrosymmetrically related anions associate via hydrox-yl-carboxyl-ate O-H⋯O hydrogen bonds, resulting in a 24-membered {⋯OC(3)N(2)C(4)OH}(2) synthon. The cations are associated with this dimeric unit via pyridinium-carboxyl-ate N-H⋯O hydrogen bonds. Weak C-H⋯O links further consolidate the packing, generating layers.

| S-EPMC2971943 | biostudies-literature

1,3-Phenyl-ene bis-{3-[2-chloro-4-(tri-fluoro-meth-yl)phen-oxy]benzoate}.

Project description:In the title compound, C(34)H(18)Cl(2)F(6)O(6), one terminal trifluoro-methyl and one entire 2-chloro-4-(trifluoro-meth-yl)phenyl group are disordered with refined occupancy ratios of 0.715?(11):0.285?(11) and 0.517?(5):0.429?(5), respectively. In the crystal, weak inter-molecular C-H?O hydrogen bonds link the mol-ecules into ribbons propagating along the a-axis direction.

| S-EPMC3414352 | biostudies-literature

Propyl 4-hydroxy-benzoate.

Project description:There are two mol-ecules in the asymmetric unit of the title compound, C(10)H(12)O(3). In the crystal, mol-ecules are linked by O-H?O hydrogen bonds into chains running along [010]. Adjacent chains are joined together by weak ?-? inter-actions between benzene rings [centroid-centroid distance = 4.040?(2)?Å].

| S-EPMC2979756 | biostudies-literature

Crystal-structure studies of 4-phenyl-piperazin-1-ium 4-eth-oxy-benzoate monohydrate, 4-phenyl-piperazin-1-ium 4-meth-oxy-benzoate monohydrate, 4-phenyl-piperazin-1-ium 4-methyl-benzoate monohydrate and 4-phenyl-piperazin-1-ium tri-fluoro-acetate 0.12-hydrate.

Project description:In this study, four new piperazinium salts, namely, 4-phenyl-piperazin-1-ium 4-eth-oxy-benzoate monohydrate, C9H9O3·C10H15N2·H2O (I); 4-phenyl-piperazin-1-ium 4-meth-oxy-benzoate monohydrate, C10H15N2·C8H7O3·H2O (II); 4-phenyl-piperazin-1-ium 4-methyl-benzoate monohydrate, C10H15N2·C8H7O2·H2O (III); and 4-phenyl-piperazin-1-ium tri-fluoro-acetate 0.12 hydrate, C10H15N2·C2F3O2·0.12H2O (IV), have been synthesized. The single-crystal structures of these compounds reveal that all of them crystallize in the triclinic P space group and the crystal packing of (I)-(III) is built up of ribbons formed by a combination of hydrogen bonds of type N-H⋯O, O-H⋯O and other weak inter-actions of type C-H⋯O and C-H⋯π, leading to a three-dimensional network. In the crystal of (IV), the cations and the anions are connected by C-H⋯O, N-H⋯O and C-H⋯F hydrogen bonds and by C-H⋯π inter-actions, forming sheets which in turn inter-act to maintain the crystal structure by linking through the oxygen atoms of water mol-ecules and van der Waals inter-actions, giving the whole structure.

| S-EPMC9260359 | biostudies-literature

2,4-Dimethyl-phenyl benzoate.

Project description:The crystal structure of the title compound (24DMPBA), C(15)H(14)O(2), resembles those of 4-methyl-phenyl benzoate, 2,3-dimethyl-phenyl benzoate and other aryl benzoates, with similar bond parameters. The central -O-C-O- group in 24DMPBA makes dihedral angles of 85.81?(5) and 5.71?(13)°, respectively, with the benzoyl and phenyl rings, while the two aromatic rings form a dihedral angle of 80.25?(5)°. The mol-ecules are packed with their axes parallel to the a-axis direction.

| S-EPMC2961695 | biostudies-literature

Phenyl 4-methyl-benzoate.

Project description:The structure of the title compound, C(14)H(12)O(2), resembles those of phenyl benzoate and 4-methyl-phenyl benzoate, with similar bond parameters. The two aromatic rings make a dihedral angle of 76.0?(1)°. The plane of the central -C(=O)-O- group is twisted by 9.4?(2)° out of the plane of the benzoyl ring, and by 83.3?(1)° out of the plane of the phenyl ring. The crystal structure exhibits weak parallel stacking of the benzoyl rings, with an inter-planar distance of 3.65?Å and an offset of 1.84?Å. The methyl group shows orientational disorder.

| S-EPMC2971075 | biostudies-literature

4-Bromo-phenyl benzoate.

Project description:The structure of the title compound (4BPBA), C(13)H(9)BrO(2), is similar to that of phenyl benzoate (PBA), 4-methyl-phenyl benzoate (4MePBA) and 4-methoxy-phenyl benzoate, with somewhat different bond parameters. The dihedral angle between the phenyl and benzoyl rings in 4BPBA is 58.43 (17)°, compared with values of 55.7° in PBA and 60.17 (7)° in 4MPBA. The mol-ecules in the title compound are packed into infinite chains in the a-axis direction.

| S-EPMC2960956 | biostudies-literature

2,5-Dimethyl-phenyl benzoate.

Project description:In the title compound, C(15)H(14)O(2), the plane of the central -C(=O)-O- group is inclined at an angle of 3.7 (2)° with respect to the benzoate ring. The two benzene rings are almost perpendicular, making a dihedral angle of 87.4 (1)°. In the crystal, mol-ecules are packed into infinite chains through weak C-H⋯π inter-actions.

| S-EPMC2969038 | biostudies-literature

OmicsDI is part of the ELIXIR infrastructure

OmicsDI is an Elixir interoperability service. Learn more ›

Tweets

OmicsDI Databases

PRIDE
PeptideAtlas
MassIVE
JPOST Repository
Physiome Model Repository

EGA
EVA
ENA
LINCS
PAXDB
Cell Collective

MetaboLights
Metabolomics Workbench
MetabolomeExpress
GNPS
BioModels
FAIRDOMHub

ArrayExpress
dbGaP
ExpressionAtlas
GEO
NODE

Information

Databases
Help
API
Contact us
Code on GitHub
Terms of use
Submit Data